Abstract: Precise description of shapes and the numerical evaluation of shape similarity measures are some of the tools of modeling approaches in many areas of natural sciences. Various branches of algebraic and differential topology provide the foundation for most of the more recent developments. Several approaches involve discrete mathematical methods, some others use continuum techniques, and a combination of these approaches appears especially fruitful in applications. Some of the more recent applications in molecular shape analysis and similarity evaluation are reviewed, with special emphasis on functional groups and local ranges of novel molecular structures and biologically important macromolecules.

Biography: Paul G. Mezey holds a Canada Research Chair in Scientific Modeling and Simulation, at the Department of Chemistry, with cross-appointment at the Department of Physics and Physical Oceanography, at the Memorial University of Newfoundland since 2003. Between 1982 and 2003 he was a Professor of Chemistry and a Professor of Mathematics with cross-appointment, and also the Director of the Mathematical Chemistry Research Unit (1989-2003) at the University of Saskatchewan.

Professor Mezey authored or co-authored 380 papers in refereed scientific journals and books - out of which more than 120 were single author papers - and wrote two books. He is Editor in Chief of the Journal of Mathematical Chemistry since 1990, editorial board member of 11 further journals, Editor in Chief of 3 book serials and editorial board member of 3 further book serials.

His distinctions include membership in the European Academy of Sciences, Arts, and Humanities and Foreign Membership in the Hungarian Academy of Sciences. He received a Fellowship of the Institute for Advanced Study at Collegium Budapest in 1999 and is an External Faculty there since 2005. He was awarded the Albert Szent-Györgyi Fellowship and Visiting Professorship at Eötvös Loránd University of Budapest 2002-2003, and was member of the NSERC Strategic Grants Selection Committee, Open Area/New Directions 1990-93.

He received the Albert Szent-Györgyi Award of the Republic of Hungary, the Pro Universitate et Scientia Award of the World Council of Hungarian University Professors, Japan Society for Promotion of Science Award 1987, KAO Lecture Award, Japan Society for Promotion of Science and Institute for Fundamental Chemistry, 1995.

Professor Mezey has been Foreign Scientific Associate of the Institute for Fundamental Chemistry, Kyoto, Japan, President of the International Society for Molecular Art, Secretary General of CODATA (UNESCO/ICSU) International, Paris, France 1998-2004, Vice President of the World Association of Theoretical Organic Chemists 1990-96, and Vice-President of the World Council of Hungarian University Professors.

Professor Mezey earned M.Sc. degrees in Chemistry (1967) and in Mathematics (1972, with distinction), and Ph. D. in Chemistry (1970) at the University of Budapest, and D.Sc. in Mathematical Chemistry at the University of Saskatchewan, (1985, with distinction).